Handle an ensemble average of Hamiltonian components. More...

Inheritance diagram for CollectablesEstimator:

Collaboration diagram for CollectablesEstimator:

Public Member Functions
	CollectablesEstimator (QMCHamiltonian &h)
	constructor More...

CollectablesEstimator *	clone () override
	implement virtual function More...

void	registerObservables (std::vector< ObservableHelper > &h5dec, hdf_archive &file) override
	add descriptors of observables to utilize hdf5 More...

void	add2Record (RecordListType &record) override
	add the local energy, variance and all the Hamiltonian components to the scalar record container More...

void	accumulate (const MCWalkerConfiguration &W, WalkerIterator first, WalkerIterator last, RealType wgt) override
	do nothing with accumulate More...

void	accumulate (const RefVector< MCPWalker > &walkers) override
	a virtual function to accumulate observables or collectables More...

void	accumulate_all (const MCWalkerConfiguration::Buffer_t &data, RealType wgt)
	accumulate the collectables More...

std::string	getName () const override

const std::string &	getSubTypeStr () const override
	String representation of the derived type of the ScalarEstimator. More...

Public Member Functions inherited from ScalarEstimatorBase
	ScalarEstimatorBase ()

virtual	~ScalarEstimatorBase ()

virtual bool	isMainEstimator () const
	Is this estimator a main estimator i.e. the estimator required for a particular driver. More...

RealType	average (int i=0) const
	return average of the More...

RealType	variance (int i=0) const
	return a variance More...

std::pair< RealType, RealType >	operator[] (int i) const
	retrun mean and variance More...

virtual int	size () const
	return the size of scalars it manages More...

void	clear ()
	clear the scalars to collect More...

template<typename IT >
void	takeBlockAverage (IT first)
	take block average and write to a common container More...

template<typename IT >
void	takeBlockAverage (IT first, IT first_sq)
	take block average and write to common containers for values and squared values More...

template<typename IT >
void	addAccumulated (IT first)
	add the block accumulated scalars More...

virtual void	add2Record (RecordNamedProperty< RealType > &record)=0
	add the content of the scalar estimator to the record More...

Public Attributes
const std::string	type_str = "ColletiblesEstimatorNotSupportedInBatchedVersion"

Public Attributes inherited from ScalarEstimatorBase
int	FirstIndex
	first index within an record of the first element handled by an object More...

int	LastIndex
	last index within an record of the first element handled by an object More...

std::vector< accumulator_type >	scalars
	scalars to be measured More...

std::vector< accumulator_type >	scalars_saved
	scalars saved More...

Private Attributes
const QMCHamiltonian &	refH
	save the reference hamiltonian More...

Additional Inherited Members
Public Types inherited from ScalarEstimatorBase
using	RealType = QMCTraits::FullPrecRealType

using	accumulator_type = accumulator_set< RealType >

using	Walker_t = MCWalkerConfiguration::Walker_t

using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >

using	WalkerIterator = MCWalkerConfiguration::const_iterator

using	RecordListType = RecordNamedProperty< RealType >

Detailed Description

Handle an ensemble average of Hamiltonian components.

Definition at line 24 of file CollectablesEstimator.h.

Constructor & Destructor Documentation

◆ CollectablesEstimator()

CollectablesEstimator ( QMCHamiltonian & h )

constructor

Parameters

h	QMCHamiltonian to define the components

Definition at line 20 of file CollectablesEstimator.cpp.

References ScalarEstimatorBase::scalars, ScalarEstimatorBase::scalars_saved, and QMCHamiltonian::sizeOfCollectables().

Referenced by CollectablesEstimator::clone().

                                                               : refH(h)
 {
   scalars.resize(h.sizeOfCollectables());
   scalars_saved.resize(h.sizeOfCollectables());
 }

Member Function Documentation

◆ accumulate() [1/2]

void accumulate	(	const MCWalkerConfiguration &	W,
		WalkerIterator	first,
		WalkerIterator	last,
		RealType	wgt
	)

inlineoverridevirtual

do nothing with accumulate

Implements ScalarEstimatorBase.

Definition at line 43 of file CollectablesEstimator.h.

43 {}

◆ accumulate() [2/2]

void accumulate ( const RefVector< MCPWalker > & )

inlineoverridevirtual

a virtual function to accumulate observables or collectables

Parameters

global_walkers_	walkers per ranks or walkers total?
RefVector	of MCPWalkers
wgt	weight or maybe norm

Implements ScalarEstimatorBase.

Definition at line 45 of file CollectablesEstimator.h.

45 {}

◆ accumulate_all()

void accumulate_all	(	const MCWalkerConfiguration::Buffer_t &	data,
		RealType	wgt
	)

inline

accumulate the collectables

Definition at line 48 of file CollectablesEstimator.h.

References ScalarEstimatorBase::scalars, and PooledData< T >::size().

   {
     for (int i = 0; i < data.size(); ++i)
       scalars[i](data[i], wgt);
   }

◆ add2Record()

void add2Record ( RecordListType & record )

override

add the local energy, variance and all the Hamiltonian components to the scalar record container

Parameters

record storage of scalar records (name,value)

Do not add Collectables to record

Definition at line 41 of file CollectablesEstimator.cpp.

References ScalarEstimatorBase::clear(), ScalarEstimatorBase::FirstIndex, ScalarEstimatorBase::LastIndex, ScalarEstimatorBase::scalars, and RecordNamedProperty< T >::size().

 {
   FirstIndex = record.size();
   LastIndex  = FirstIndex + scalars.size();
   //FirstIndex = record.size();
   //for(int i=0; i<refH.sizeOfCollectables(); ++i)
   //{
   //  std::ostringstream o;
   //  o<<"a"<<i;
   //  int dummy=record.add(o.str());
   //}
   //LastIndex = record.size();
   clear();
 }

◆ clone()

CollectablesEstimator * clone ( )

overridevirtual

implement virtual function

Implements ScalarEstimatorBase.

Definition at line 34 of file CollectablesEstimator.cpp.

References CollectablesEstimator::CollectablesEstimator().

34 { return new CollectablesEstimator(*this); }

qmcplusplus::CollectablesEstimator::CollectablesEstimator

CollectablesEstimator(QMCHamiltonian &h)

constructor

Definition: CollectablesEstimator.cpp:20

◆ getName()

std::string getName ( ) const

inlineoverridevirtual

Implements ScalarEstimatorBase.

Definition at line 54 of file CollectablesEstimator.h.

54 { return "CollectiblesEstimator"; }

◆ getSubTypeStr()

const std::string& getSubTypeStr ( ) const

inlineoverridevirtual

String representation of the derived type of the ScalarEstimator.

Implements ScalarEstimatorBase.

Definition at line 57 of file CollectablesEstimator.h.

References CollectablesEstimator::type_str.

57 { return type_str; }

qmcplusplus::CollectablesEstimator::type_str

const std::string type_str

Definition: CollectablesEstimator.h:56

◆ registerObservables()

void registerObservables	(	std::vector< ObservableHelper > &	h5dec,
		hdf_archive &	file
	)

overridevirtual

add descriptors of observables to utilize hdf5

Parameters

h5desc	descriptor of a data stored in a h5 group
file	file to which each statistical data will be stored

Implements ScalarEstimatorBase.

Definition at line 26 of file CollectablesEstimator.cpp.

References ScalarEstimatorBase::FirstIndex, qmcplusplus::lower_bound(), CollectablesEstimator::refH, and QMCHamiltonian::registerCollectables().

 {
   int loc = h5desc.size();
   refH.registerCollectables(h5desc, file);
   for (int i = loc; i < h5desc.size(); ++i)
     h5desc[i].lower_bound += FirstIndex;
 }

Member Data Documentation

◆ refH

const QMCHamiltonian& refH

private

save the reference hamiltonian

Definition at line 27 of file CollectablesEstimator.h.

Referenced by CollectablesEstimator::registerObservables().

◆ type_str

const std::string type_str = "ColletiblesEstimatorNotSupportedInBatchedVersion"

Definition at line 56 of file CollectablesEstimator.h.

Referenced by CollectablesEstimator::getSubTypeStr().

The documentation for this class was generated from the following files:

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/CollectablesEstimator.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/CollectablesEstimator.cpp

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ CollectablesEstimator()

Member Function Documentation

◆ accumulate() [1/2]

◆ accumulate() [2/2]

◆ accumulate_all()

◆ add2Record()

◆ clone()

◆ getName()

◆ getSubTypeStr()

◆ registerObservables()

Member Data Documentation

◆ refH

◆ type_str